methyl(pyrimidin-5-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine

• ChemBase编号: 733619
• 分子式: C21H27F3N4
• 平均质量: 392.4610896
• 单一同位素质量: 392.21878154
• SMILES: C(c1cc(CCN2CCC(CN(Cc3cncnc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1cncnc1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N4/c1-27(15-19-12-25-16-26-13-19)14-18-6-9-28(10-7-18)8-5-17-3-2-4-20(11-17)21(22,23)24/h2-4,11-13,16,18H,5-10,14-15H2,1H3
• InChIKey: FOBNQFPHVPHSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyrimidin-5-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• IUPAC传统名: methyl(pyrimidin-5-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• 别名: N-methyl-1-pyrimidin-5-yl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6476867
• LogD (pH = 7.4): 0.5561225
• Log P: 3.3695219
• 摩尔折射率: 106.8754 cm^3
• 极化性: 39.737354 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.46
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8